N-methylammodendrine

Details

• Internal ID: 7b7189a3-8e45-4f8b-9c22-9045af948cb1
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 1-[5-(1-methylpiperidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
• SMILES (Canonical): CC(=O)N1CCCC(=C1)C2CCCCN2C
• SMILES (Isomeric): CC(=O)N1CCCC(=C1)C2CCCCN2C
• InChI: InChI=1S/C13H22N2O/c1-11(16)15-9-5-6-12(10-15)13-7-3-4-8-14(13)2/h10,13H,3-9H2,1-2H3
• InChI Key: SWGUPFWFYUMIGH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂N₂O
• Molecular Weight: 222.33 g/mol
• Exact Mass: 222.173213330 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 0.80

Synonyms

• SWGUPFWFYUMIGH-UHFFFAOYSA-N
• 1-[5-(1-methylpiperidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.27%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.75%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	83.52%	95.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.30%	93.03%

Plants that contains it

• Castilleja miniata
• Dichilus pilosus
• Genista burdurensis
• Lupinus formosus
• Sakoanala villosa

Cross-Links

• PubChem: 11218329
• LOTUS: LTS0179565
• wikiData: Q104375615